[1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

C41H62N2O9 — CID 20510594

IUPAC[1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1CC(O)COCC(O)COCC(O)CN1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C41H62N2O9/c1-38(2)19-34(51-36(47)29-15-11-9-12-16-29)20-39(3,4)42(38)23-31(44)25-49-27-33(46)28-50-26-32(45)24-43-40(5,6)21-35(22-41(43,7)8)52-37(48)30-17-13-10-14-18-30/h9-18,31-35,44-46H,19-28H2,1-8H3
InChIKeyNHVNJUZHHZUNCW-UHFFFAOYSA-N
MW726.95 g/mol
LogP4.86
Rot. Bonds16

About [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

[1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (PubChem CID 20510594) has the molecular formula C41H62N2O9 and a molecular weight of 726.95 g/mol. Its IUPAC name is [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
PubChem CID20510594
Molecular FormulaC41H62N2O9
Molecular Weight726.95 g/mol
Exact Mass726.45
IUPAC Name[1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1CC(O)COCC(O)COCC(O)CN1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C41H62N2O9/c1-38(2)19-34(51-36(47)29-15-11-9-12-16-29)20-39(3,4)42(38)23-31(44)25-49-27-33(46)28-50-26-32(45)24-43-40(5,6)21-35(22-41(43,7)8)52-37(48)30-17-13-10-14-18-30/h9-18,31-35,44-46H,19-28H2,1-8H3
InChIKeyNHVNJUZHHZUNCW-UHFFFAOYSA-N
XLogP4.86
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The IUPAC name of [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (CID 20510594) is [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The canonical SMILES for [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1CC(O)COCC(O)COCC(O)CN1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The InChIKey is NHVNJUZHHZUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O9/c1-38(2)19-34(51-36(47)29-15-11-9-12-16-29)20-39(3,4)42(38)23-31(44)25-49-27-33(46)28-50-26-32(45)24-43-40(5,6)21-35(22-41(43,7)8)52-37(48)30-17-13-10-14-18-30/h9-18,31-35,44-46H,19-28H2,1-8H3.
What are the key properties of [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
[1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate has a molecular weight of 726.95 g/mol, XLogP of 4.86, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[3-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 20510594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).